Dataset

PB-1997B-lc1[5]

Chemical Information

InChI	InChI=1S/C37H35N2O.BrH/c1-3-25-22-38-18-17-27(25)19-34(38)37-30-14-8-12-26-11-7-13-29(35(26)30)36-31-20-28(40-2)15-16-33(31)39(23-32(36)37)21-24-9-5-4-6-10-24;/h3-16,20,23,25,27,34,37H,1,17-19,21-22H2,2H3;1H/q+1;/p-1/t25-,27-,34-,37+;/m0./s1
SMILES	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H]1C2=C(C3=C4C1=CC=CC4=CC=C3)C1=CC(OC)=CC=C1[N+](CC1=CC=CC=C1)=C2.[Br-]
InChI Key	QEHSXVIBJKPQHF-MGLXSURYSA-M

Data and Resources

• PB-1997B-lc1[5]HTML
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• heteronuclear-singl...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p123.s1252.d5386
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D5386
Version
Author
Maintainer
Language	english
MetadataPublished	2025-07-14T11:11:40.000000Z
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Z847801_0325 (PA BBO 600S3 BB-H-D-05 Z) Temperature : 297.8007 K magnetic field strength : 14.105579308752667 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hsqcetgpsisp2.2 Spectral Width : [16.010068472848, 199.997000269865] number of data points : 7 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.